Task 38625096
| Name | cdk8_A31_A32_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND6590_0 |
| Workunit | 31575405 |
| Created | 23 Apr 2026, 9:05:31 UTC |
| Sent | 23 Apr 2026, 9:05:36 UTC |
| Report deadline | 28 Apr 2026, 9:05:36 UTC |
| Received | 23 Apr 2026, 10:57:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606655 |
| Run time | 26 min 10 sec |
| CPU time | 24 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,746.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.61 MB |
| Peak swap size | 11.70 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:30:23 (31000): wrapper (7.9.26016): starting
12:30:23 (31000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
12:30:24 (31000): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:30:24 (31000): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
12:55:59 (31000): C:/Windows/system32/cmd.exe exited; CPU time 1486.546875
12:55:59 (31000): app exit status: 0x16
12:55:59 (31000): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 26844436 bytes.
Dumping objects ->
{3835228} normal block at 0x00000297C0B09440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x00000297C0AE4B10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x00000297C0AE4A30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x00000297C0AE49C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x00000297C0AE4800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x00000297C2816980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x00000297C282D9E0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835139} normal block at 0x00000297C0ADD5F0, 8 bytes long.
Data: < ïÀ— > 00 00 EF C0 97 02 00 00
{3834542} normal block at 0x00000297C282C360, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x00000297C0ADD550, 8 bytes long.
Data: < Ú¬À— > 00 DA AC C0 97 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000297C0AD1360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000297C0AD24C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000297C0AE5B20, 16 bytes long.
Data: < f®À— > 88 66 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000297C0AE6200, 16 bytes long.
Data: <`f®À— > 60 66 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000297C0AE0930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000297C0AE5580, 16 bytes long.
Data: <8f®À— > 38 66 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000297C0AE5A80, 16 bytes long.
Data: < f®À— > 10 66 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000297C0AE61B0, 16 bytes long.
Data: <èe®À— > E8 65 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000297C0AE59E0, 16 bytes long.
Data: <Àe®À— > C0 65 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000297C0AE4BF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000297C0AE5F30, 16 bytes long.
Data: <Èø¬À— > C8 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000297C0AE08D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000297C0AE5990, 16 bytes long.
Data: < ø¬À— > A0 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000297C0AE5940, 16 bytes long.
Data: <xø¬À— > 78 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000297C0AE58A0, 16 bytes long.
Data: <Pø¬À— > 50 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000297C0AE6160, 16 bytes long.
Data: <(ø¬À— > 28 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000297C0AE5850, 16 bytes long.
Data: < ø¬À— > 00 F8 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000297C0AE6110, 16 bytes long.
Data: <Ø÷¬À— > D8 F7 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000297C0AE0DB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000297C0AE5D00, 16 bytes long.
Data: <°÷¬À— > B0 F7 AC C0 97 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000297C0ACF7B0, 320 bytes long.
Data: < ]®À— ° ®À— > 00 5D AE C0 97 02 00 00 B0 0D AE C0 97 02 00 00
{278} normal block at 0x00000297C0AE5490, 16 bytes long.
Data: < e®À— > A0 65 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000297C0AE6070, 16 bytes long.
Data: <xe®À— > 78 65 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000297C0AE1650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000297C0AE58F0, 16 bytes long.
Data: <Pe®À— > 50 65 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000297C0AE1230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000297C0AE5620, 16 bytes long.
Data: < d®À— > 98 64 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000297C0AE56C0, 16 bytes long.
Data: <pd®À— > 70 64 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000297C0AE6020, 16 bytes long.
Data: <Hd®À— > 48 64 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000297C0AE57B0, 16 bytes long.
Data: < d®À— > 20 64 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000297C0AE5BC0, 16 bytes long.
Data: <øc®À— > F8 63 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000297C0AE60C0, 16 bytes long.
Data: <Ðc®À— > D0 63 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000297C0AE5530, 16 bytes long.
Data: < K®À— > 80 4B AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000297C0AE4B80, 40 bytes long.
Data: <0U®À— i — > 30 55 AE C0 97 02 00 00 80 69 81 C2 97 02 00 00
{264} normal block at 0x00000297C0AE5CB0, 16 bytes long.
Data: <°c®À— > B0 63 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000297C0AE5FD0, 16 bytes long.
Data: < c®À— > 88 63 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000297C0AE0FF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000297C0AE53F0, 16 bytes long.
Data: <`c®À— > 60 63 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000297C0AE6360, 992 bytes long.
Data: <ðS®À— ð ®À— > F0 53 AE C0 97 02 00 00 F0 0F AE C0 97 02 00 00
{96} normal block at 0x00000297C0AE1410, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000297C0ADD500, 16 bytes long.
Data: <` ®À— > 60 07 AE C0 97 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000297C0AE0760, 40 bytes long.
Data: < Õ­À— ®À— > 00 D5 AD C0 97 02 00 00 10 14 AE C0 97 02 00 00
{73} normal block at 0x00000297C0ADD460, 16 bytes long.
Data: < êè#÷ > 80 EA E8 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000297C0ADDAA0, 16 bytes long.
Data: <@éè#÷ > 40 E9 E8 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000297C0ADDDC0, 16 bytes long.
Data: <øWå#÷ > F8 57 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000297C0ADD9B0, 16 bytes long.
Data: <ØWå#÷ > D8 57 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000297C0ADD190, 16 bytes long.
Data: <P å#÷ > 50 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000297C0ADD8C0, 16 bytes long.
Data: <0 å#÷ > 30 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000297C0ADD960, 16 bytes long.
Data: <à å#÷ > E0 02 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000297C0ADDD70, 16 bytes long.
Data: < å#÷ > 10 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000297C0ADD640, 16 bytes long.
Data: <p å#÷ > 70 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000297C0ADD0A0, 16 bytes long.
Data: < Àã#÷ > 18 C0 E3 23 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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